Generative Coarse-Graining of Molecular Conformations.
Wujie WangMinkai XuChen CaiBenjamin Kurt MillerTess SmidtYusu WangJian TangRafael Gómez-BombarelliPublished in: CoRR (2022)
Keyphrases
- protein structure prediction
- protein folding
- protein structure
- molecular dynamics
- generative model
- data driven
- low energy
- drug design
- three dimensional
- drug discovery
- real time
- molecular structure
- protein sequences
- molecular structures
- amino acids
- unsupervised learning
- discriminative learning
- computational biology
- feature selection
- genetic algorithm
- protein protein
- data sets
- database